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	hartrees
Energy at 0K	-476.834858
Energy at 298.15K	-476.838643
HF Energy	-476.834858
Nuclear repulsion energy	92.635654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3142	3026	15.74
2	A'	3072	2959	33.17
3	A'	3013	2902	6.35
4	A'	1507	1451	3.70
5	A'	1404	1352	19.89
6	A'	1395	1344	68.74
7	A'	1167	1124	49.93
8	A'	1092	1052	9.28
9	A'	833	802	0.54
10	A'	391	376	1.25
11	A"	3060	2947	13.07
12	A"	1496	1441	12.17
13	A"	1049	1010	4.81
14	A"	766	738	18.54
15	A"	164	158	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.622	0.000
C2	-1.490	0.719	0.000
S3	0.877	-0.746	0.000
H4	0.523	1.582	0.000
H5	-1.963	-0.262	0.000
H6	-1.824	1.288	0.877
H7	-1.824	1.288	-0.877

	C1	C2	S3	H4	H5	H6	H7
C1		1.4937	1.6249	1.0939	2.1527	2.1309	2.1309
C2	1.4937		2.7844	2.1906	1.0895	1.0975	1.0975
S3	1.6249	2.7844		2.3555	2.8807	3.4935	3.4935
H4	1.0939	2.1906	2.3555		3.0956	2.5226	2.5226
H5	2.1527	1.0895	2.8807	3.0956		1.7871	1.7871
H6	2.1309	1.0975	3.4935	2.5226	1.7871		1.7542
H7	2.1309	1.0975	3.4935	2.5226	1.7871	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.945	C1	C2	H6	109.702
C1	C2	H7	109.702	C2	C1	S3	126.410
C2	C1	H4	114.807	S3	C1	H4	118.783
H5	C2	H6	109.608	H5	C2	H7	109.608
H6	C2	H7	106.107

All results from a given calculation for CH₃CHS (Thioacetaldehyde)

using model chemistry: TPSSh/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.313
2	C	-0.604
3	S	-0.031
4	H	0.235
5	H	0.247
6	H	0.233
7	H	0.233

	x	y	z	Total
	-1.803	1.973	0.000	2.673
CHELPG
AIM
ESP

	x	y	z
x	6.708	-2.200	0.000
y	-2.200	6.904	0.000
z	0.000	0.000	3.509

<r²>	74.528
(<r²>)^1/2	8.633

All results from a given calculation for CH3CHS (Thioacetaldehyde)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for CH₃CHS (Thioacetaldehyde)